N-ethyl-5-{2-methyl-2,7-diazaspiro[4.5]decane-7-carbonyl}pyrimidin-2-amine

• ChemBase编号: 399186
• 分子式: C16H25N5O
• 平均质量: 303.4026
• 单一同位素质量: 303.20591045
• SMILES: N1(C(=O)c2cnc(nc2)NCC)CC2(CN(CC2)C)CCC1
• Canonical SMILES: CCNc1ncc(cn1)C(=O)N1CCCC2(C1)CCN(C2)C
• InChI: InChI=1S/C16H25N5O/c1-3-17-15-18-9-13(10-19-15)14(22)21-7-4-5-16(12-21)6-8-20(2)11-16/h9-10H,3-8,11-12H2,1-2H3,(H,17,18,19)
• InChIKey: NCMACJXAABXUQT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-5-{2-methyl-2,7-diazaspiro[4.5]decane-7-carbonyl}pyrimidin-2-amine
• IUPAC传统名: N-ethyl-5-{2-methyl-2,7-diazaspiro[4.5]decane-7-carbonyl}pyrimidin-2-amine
• 别名: N-ethyl-5-[(2-methyl-2,7-diazaspiro[4.5]dec-7-yl)carbonyl]pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 15.321696
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.7812586
• LogD (pH = 7.4): -1.1735884
• Log P: 0.4038823
• 摩尔折射率: 89.2641 cm^3
• 极化性: 32.847294 Å^3
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.11
• LOG S: -2.63
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 3